4-amino-6-[4-[(4-fluorophenyl)methylamino]butylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile

C18H23FN6S — CID 18933394

IUPAC4-amino-6-[4-[(4-fluorophenyl)methylamino]butylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
SMILESCn1c(N)c(C#N)/c(=N/CCCCNCc2ccc(F)cc2)n(C)c1=S
InChIInChI=1S/C18H23FN6S/c1-24-16(21)15(11-20)17(25(2)18(24)26)23-10-4-3-9-22-12-13-5-7-14(19)8-6-13/h5-8,22H,3-4,9-10,12,21H2,1-2H3/b23-17-
InChIKeyHWUYFIAZIQFYOB-QJOMJCCJSA-N
MW374.49 g/mol
LogP2.16
Rot. Bonds7

About 4-amino-6-[4-[(4-fluorophenyl)methylamino]butylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile

4-amino-6-[4-[(4-fluorophenyl)methylamino]butylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile (PubChem CID 18933394) has the molecular formula C18H23FN6S and a molecular weight of 374.49 g/mol. Its IUPAC name is 4-amino-6-[4-[(4-fluorophenyl)methylamino]butylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[4-[(4-fluorophenyl)methylamino]butylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
PubChem CID18933394
Molecular FormulaC18H23FN6S
Molecular Weight374.49 g/mol
Exact Mass374.17
IUPAC Name4-amino-6-[4-[(4-fluorophenyl)methylamino]butylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
SMILESCn1c(N)c(C#N)/c(=N/CCCCNCc2ccc(F)cc2)n(C)c1=S
InChIInChI=1S/C18H23FN6S/c1-24-16(21)15(11-20)17(25(2)18(24)26)23-10-4-3-9-22-12-13-5-7-14(19)8-6-13/h5-8,22H,3-4,9-10,12,21H2,1-2H3/b23-17-
InChIKeyHWUYFIAZIQFYOB-QJOMJCCJSA-N
XLogP2.16
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-Allyl-3-(1-benzyl-1H-pyridin-2-ylidene)-thiourea
CID 5368602
1-(N-benzyl-C-phenylcarbonimidoyl)-3-methylthiourea
CID 13701963
6-phenyl-4-(1-piperidyl)-2-thioxo-1H-pyrimidine-5-carbonitrile
CID 45028811
1-[(2E)-1-Benzylpyridin-2-ylidene]-3-(prop-2-EN-1-YL)thiourea
CID 1831361
2-[[[1-[(4-Fluorophenyl)methyl]piperidin-4-yl]methylamino]-(methylamino)methylidene]propanedinitrile
CID 18918121
4-[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]-6-imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
CID 18933286
4-Benzylimino-6-[(4-fluorophenyl)methylamino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
CID 18933302
tert-butyl N-[5-[(6-amino-5-cyano-1,3-dimethyl-2-sulfanylidenepyrimidin-4-ylidene)amino]pentyl]-N-[(4-fluorophenyl)methyl]carbamate
CID 18933305
4-Amino-6-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
CID 18933309
4-Amino-6-[3-[(4-fluorophenyl)methylamino]-2-methoxypropyl]imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
CID 18933310
4-Amino-6-[3-[(4-fluorophenyl)methylamino]-2-hydroxypropyl]imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
CID 18933317
1-Benzyl-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-imino-3-methyl-2-sulfanylidenepyrimidine-5-carbonitrile
CID 18933358

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[4-[(4-fluorophenyl)methylamino]butylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[4-[(4-fluorophenyl)methylamino]butylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile (CID 18933394) is 4-amino-6-[4-[(4-fluorophenyl)methylamino]butylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[4-[(4-fluorophenyl)methylamino]butylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[4-[(4-fluorophenyl)methylamino]butylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile is Cn1c(N)c(C#N)/c(=N/CCCCNCc2ccc(F)cc2)n(C)c1=S.
What is the InChIKey of 4-amino-6-[4-[(4-fluorophenyl)methylamino]butylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The InChIKey is HWUYFIAZIQFYOB-QJOMJCCJSA-N. The full InChI is InChI=1S/C18H23FN6S/c1-24-16(21)15(11-20)17(25(2)18(24)26)23-10-4-3-9-22-12-13-5-7-14(19)8-6-13/h5-8,22H,3-4,9-10,12,21H2,1-2H3/b23-17-.
What are the key properties of 4-amino-6-[4-[(4-fluorophenyl)methylamino]butylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
4-amino-6-[4-[(4-fluorophenyl)methylamino]butylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile has a molecular weight of 374.49 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[4-[(4-fluorophenyl)methylamino]butylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile is sourced from PubChem (CID 18933394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).